acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C31H38N4O6 — CID 122447222

About acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 122447222) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 122447222
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(=O)O.CC(C)CCCOc1ccc(-c2cnc(-c3ccc(CC(N)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C29H34N4O4.C2H4O2/c1-19(2)4-3-13-37-25-11-9-21(10-12-25)23-15-31-27(32-16-23)22-7-5-20(6-8-22)14-26(30)28(34)33-17-24(18-33)29(35)36;1-2(3)4/h5-12,15-16,19,24,26H,3-4,13-14,17-18,30H2,1-2H3,(H,35,36);1H3,(H,3,4)
• InChIKey: QSGHGWPTIJYNRO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 155.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 122447222) is acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(=O)O.CC(C)CCCOc1ccc(-c2cnc(-c3ccc(CC(N)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is QSGHGWPTIJYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4.C2H4O2/c1-19(2)4-3-13-37-25-11-9-21(10-12-25)23-15-31-27(32-16-23)22-7-5-20(6-8-22)14-26(30)28(34)33-17-24(18-33)29(35)36;1-2(3)4/h5-12,15-16,19,24,26H,3-4,13-14,17-18,30H2,1-2H3,(H,35,36);1H3,(H,3,4).

What are the key properties of acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122447222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).